(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

C28H32F3N3O3 — CID 57397295

About (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57397295) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 57397295
• Molecular Formula: C28H32F3N3O3
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• SMILES: COCCCc1ccc(F)c2c(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c[nH]c12
• InChI: InChI=1S/C28H32F3N3O3/c1-37-12-2-3-17-4-8-23(30)25-18(14-33-26(17)25)16-34(20-6-7-20)27(35)21-15-32-11-10-28(21,36)19-5-9-22(29)24(31)13-19/h4-5,8-9,13-14,20-21,32-33,36H,2-3,6-7,10-12,15-16H2,1H3/t21-,28+/m1/s1
• InChIKey: YXCBIJXQIYZLHF-PIKZIKFNSA-N
• XLogP: 4.15
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57397295) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is COCCCc1ccc(F)c2c(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c[nH]c12.

What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The InChIKey is YXCBIJXQIYZLHF-PIKZIKFNSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c1-37-12-2-3-17-4-8-23(30)25-18(14-33-26(17)25)16-34(20-6-7-20)27(35)21-15-32-11-10-28(21,36)19-5-9-22(29)24(31)13-19/h4-5,8-9,13-14,20-21,32-33,36H,2-3,6-7,10-12,15-16H2,1H3/t21-,28+/m1/s1.

What are the key properties of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57397295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).